GENERAL INFO

Title: isoxaflutole_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377615
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H12F3NO4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1632.49258915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4623 -3.3599 -4.2209 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1687 -132.8243 -151.6635 5.6817 -4.0892 -8.6442

JOB |

Energies

Energy Value Units
SCF Done: -1632.49258915 Eh
Zero-point correction 0.250887 Eh
Thermal correction to Energy 0.272838 Eh
Thermal correction to Enthalpy 0.273782 Eh
Thermal correction to Gibbs Free Energy 0.196256 Eh
Sum of electronic and zero-point Energies -1632.241703 Eh
Sum of electronic and thermal Energies -1632.219752 Eh
Sum of electronic and thermal Enthalpies -1632.218807 Eh
Sum of electronic and thermal Free Energies -1632.296333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4623 -3.3599 -4.2209 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1687 -132.8243 -151.6635 5.6817 -4.0892 -8.6442

JOB |

Energies

Energy Value Units
SCF Done: -1632.49258915 Eh

Energy Value Units
HF -1632.4925891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4623 -3.3599 -4.2209 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1688 -132.8243 -151.6635 5.6817 -4.0892 -8.6442

JOB |

Energies

Energy Value Units
SCF Done: -1632.49258915 Eh

Energy Value Units
HF -1632.4925891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4623 -3.3599 -4.2209 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1687 -132.8243 -151.6635 5.6817 -4.0892 -8.6442

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1632.62202551 Eh

Energy Value Units
HF -1632.6220255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3597 -3.4185 -3.9099 6.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9782 -132.2053 -150.5067 5.8615 -4.3059 -8.2696

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